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Development of the cyclic cluster approach for ionic systems
Author(s) -
Bredow Thomas,
Geudtner Gerald,
Jug Karl
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20010115)22:1<89::aid-jcc9>3.0.co;2-7
Subject(s) - coulomb , cluster (spacecraft) , ionic bonding , diatomic molecule , limit (mathematics) , coupled cluster , lattice (music) , statistical physics , chemistry , chemical physics , computer science , computational chemistry , physics , mathematics , ion , quantum mechanics , mathematical analysis , molecule , programming language , acoustics , electron
The cyclic cluster approach has been implemented in the semiempirical SCF MO method MSINDO for calculations of two‐ and three‐dimensional periodic systems. Several new features are introduced. Special emphasis was given to the description of ionic compounds including long‐range Coulomb interactions. At variance with previous implementations all interaction integrals are calculated in real space. This allows for a direct comparison of results from the cyclic cluster approach and from free and embedded cluster calculations with the original MSINDO method. A scheme based on diatomic contributions was used to calculate analytical gradients for the optimization of lattice parameters. A comparison with extrapolated cluster results for bulk and surface properties of MgO and NiO reveals that relatively small cyclic clusters are sufficient to reach the infinite limit. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 89–101, 2001